4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-nitrofuran-2-yl)methylidene]thiolan-3-one

C13H10N4O4S2 — CID 3276261

IUPAC4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-nitrofuran-2-yl)methylidene]thiolan-3-one
SMILES[H]/N=C1\SC(=Cc2ccc([N+](=O)[O-])o2)C(=O)C1c1nnc(CC)s1
InChIInChI=1S/C13H10N4O4S2/c1-2-8-15-16-13(23-8)10-11(18)7(22-12(10)14)5-6-3-4-9(21-6)17(19)20/h3-5,10,14H,2H2,1H3/b7-5?,14-12-
InChIKeyBSVLUFIPBDZJNC-WDMGTHKOSA-N
MW350.38 g/mol
LogP3.02
Rot. Bonds4

About 4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-nitrofuran-2-yl)methylidene]thiolan-3-one

4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-nitrofuran-2-yl)methylidene]thiolan-3-one (PubChem CID 3276261) has the molecular formula C13H10N4O4S2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-nitrofuran-2-yl)methylidene]thiolan-3-one.

Molecular Properties

Compound Name4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-nitrofuran-2-yl)methylidene]thiolan-3-one
PubChem CID3276261
Molecular FormulaC13H10N4O4S2
Molecular Weight350.38 g/mol
Exact Mass350.01
IUPAC Name4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-nitrofuran-2-yl)methylidene]thiolan-3-one
SMILES[H]/N=C1\SC(=Cc2ccc([N+](=O)[O-])o2)C(=O)C1c1nnc(CC)s1
InChIInChI=1S/C13H10N4O4S2/c1-2-8-15-16-13(23-8)10-11(18)7(22-12(10)14)5-6-3-4-9(21-6)17(19)20/h3-5,10,14H,2H2,1H3/b7-5?,14-12-
InChIKeyBSVLUFIPBDZJNC-WDMGTHKOSA-N
XLogP3.02
TPSA122.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one
CID 124576680
(2Z,4S)-2-benzylidene-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 124576371
(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]thiolan-3-one
CID 126339953
2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 4529058
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-iminothiolan-3-one
CID 124576999
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one
CID 126343092
2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetonitrile
CID 124577180
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]thiolan-3-one
CID 124577759
2-[(1-benzylindol-3-yl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 3952949
2-[3-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid
CID 124576426
(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]thiolan-3-one
CID 124577335
3-ethyl-2-imino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 74041457

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-nitrofuran-2-yl)methylidene]thiolan-3-one?
The IUPAC name of 4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-nitrofuran-2-yl)methylidene]thiolan-3-one (CID 3276261) is 4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-nitrofuran-2-yl)methylidene]thiolan-3-one.
What is the SMILES notation for 4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-nitrofuran-2-yl)methylidene]thiolan-3-one?
The canonical SMILES for 4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-nitrofuran-2-yl)methylidene]thiolan-3-one is [H]/N=C1\SC(=Cc2ccc([N+](=O)[O-])o2)C(=O)C1c1nnc(CC)s1.
What is the InChIKey of 4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-nitrofuran-2-yl)methylidene]thiolan-3-one?
The InChIKey is BSVLUFIPBDZJNC-WDMGTHKOSA-N. The full InChI is InChI=1S/C13H10N4O4S2/c1-2-8-15-16-13(23-8)10-11(18)7(22-12(10)14)5-6-3-4-9(21-6)17(19)20/h3-5,10,14H,2H2,1H3/b7-5?,14-12-.
What are the key properties of 4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-nitrofuran-2-yl)methylidene]thiolan-3-one?
4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-nitrofuran-2-yl)methylidene]thiolan-3-one has a molecular weight of 350.38 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-nitrofuran-2-yl)methylidene]thiolan-3-one is sourced from PubChem (CID 3276261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).